4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate

C16H12ClN4O5S- — CID 136901535

IUPAC4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1cc(Cl)ccc1[O-]
InChIInChI=1S/C16H13ClN4O5S/c1-9-15(19-18-13-8-10(17)2-7-14(13)22)16(23)21(20-9)11-3-5-12(6-4-11)27(24,25)26/h2-8,20,22H,1H3,(H,24,25,26)/p-1/b19-18+
InChIKeyBIOWTZILEDSFDF-VHEBQXMUSA-M
MW407.82 g/mol
LogP2.86
Rot. Bonds4

About 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate

4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate (PubChem CID 136901535) has the molecular formula C16H12ClN4O5S- and a molecular weight of 407.82 g/mol. Its IUPAC name is 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate.

Molecular Properties

Compound Name4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate
PubChem CID136901535
Molecular FormulaC16H12ClN4O5S-
Molecular Weight407.82 g/mol
Exact Mass407.02
IUPAC Name4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1cc(Cl)ccc1[O-]
InChIInChI=1S/C16H13ClN4O5S/c1-9-15(19-18-13-8-10(17)2-7-14(13)22)16(23)21(20-9)11-3-5-12(6-4-11)27(24,25)26/h2-8,20,22H,1H3,(H,24,25,26)/p-1/b19-18+
InChIKeyBIOWTZILEDSFDF-VHEBQXMUSA-M
XLogP2.86
TPSA139.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

hydron;iron;tris(2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate)
CID 163360267
4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid
CID 135783339
4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564870
azane;2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one;2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylsulfonylphenolate;chromium(3+)
CID 170854481
3-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide;cobalt(2+)
CID 135602174
2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-(methylazaniumyl)sulfonylphenolate;2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt(3+)
CID 170841730
2-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-(methylsulfamoyl)phenolate;2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt(3+)
CID 170845169
trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate
CID 170840456
2-[[4-chloro-6-[3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 136783296
4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564889
disodium;3-[4-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 170839423
4-[(5-chloro-2-methoxyphenyl)diazenyl]-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 136621620

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate?
The IUPAC name of 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate (CID 136901535) is 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate.
What is the SMILES notation for 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate?
The canonical SMILES for 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate is Cc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1cc(Cl)ccc1[O-].
What is the InChIKey of 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate?
The InChIKey is BIOWTZILEDSFDF-VHEBQXMUSA-M. The full InChI is InChI=1S/C16H13ClN4O5S/c1-9-15(19-18-13-8-10(17)2-7-14(13)22)16(23)21(20-9)11-3-5-12(6-4-11)27(24,25)26/h2-8,20,22H,1H3,(H,24,25,26)/p-1/b19-18+.
What are the key properties of 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate?
4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate has a molecular weight of 407.82 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate is sourced from PubChem (CID 136901535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).